N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide

C13H21N3OS — CID 67257851

IUPACN-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide
SMILESCCCNC(=O)N1CCCCCC1c1nccs1
InChIInChI=1S/C13H21N3OS/c1-2-7-15-13(17)16-9-5-3-4-6-11(16)12-14-8-10-18-12/h8,10-11H,2-7,9H2,1H3,(H,15,17)
InChIKeyJDVJHXDGBXLEHT-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.18
Rot. Bonds3

About N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide

N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide (PubChem CID 67257851) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide
PubChem CID67257851
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide
SMILESCCCNC(=O)N1CCCCCC1c1nccs1
InChIInChI=1S/C13H21N3OS/c1-2-7-15-13(17)16-9-5-3-4-6-11(16)12-14-8-10-18-12/h8,10-11H,2-7,9H2,1H3,(H,15,17)
InChIKeyJDVJHXDGBXLEHT-UHFFFAOYSA-N
XLogP3.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The IUPAC name of N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide (CID 67257851) is N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide is CCCNC(=O)N1CCCCCC1c1nccs1.
What is the InChIKey of N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide?
The InChIKey is JDVJHXDGBXLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-7-15-13(17)16-9-5-3-4-6-11(16)12-14-8-10-18-12/h8,10-11H,2-7,9H2,1H3,(H,15,17).
What are the key properties of N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide?
N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(1,3-thiazol-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 67257851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).